3-(3-fluoro-4-methoxyphenyl)-1-methyl-1-[(2R)-pentan-2-yl]urea

C14H21FN2O2 — CID 94187469

IUPAC3-(3-fluoro-4-methoxyphenyl)-1-methyl-1-[(2R)-pentan-2-yl]urea
SMILESCCC[C@@H](C)N(C)C(=O)Nc1ccc(OC)c(F)c1
InChIInChI=1S/C14H21FN2O2/c1-5-6-10(2)17(3)14(18)16-11-7-8-13(19-4)12(15)9-11/h7-10H,5-6H2,1-4H3,(H,16,18)/t10-/m1/s1
InChIKeyDAOQOMYJOYNUMP-SNVBAGLBSA-N
MW268.33 g/mol
LogP3.49
Rot. Bonds5

About 3-(3-fluoro-4-methoxyphenyl)-1-methyl-1-[(2R)-pentan-2-yl]urea

3-(3-fluoro-4-methoxyphenyl)-1-methyl-1-[(2R)-pentan-2-yl]urea (PubChem CID 94187469) has the molecular formula C14H21FN2O2 and a molecular weight of 268.33 g/mol. Its IUPAC name is 3-(3-fluoro-4-methoxyphenyl)-1-methyl-1-[(2R)-pentan-2-yl]urea.

Molecular Properties

Compound Name3-(3-fluoro-4-methoxyphenyl)-1-methyl-1-[(2R)-pentan-2-yl]urea
PubChem CID94187469
Molecular FormulaC14H21FN2O2
Molecular Weight268.33 g/mol
Exact Mass268.16
IUPAC Name3-(3-fluoro-4-methoxyphenyl)-1-methyl-1-[(2R)-pentan-2-yl]urea
SMILESCCC[C@@H](C)N(C)C(=O)Nc1ccc(OC)c(F)c1
InChIInChI=1S/C14H21FN2O2/c1-5-6-10(2)17(3)14(18)16-11-7-8-13(19-4)12(15)9-11/h7-10H,5-6H2,1-4H3,(H,16,18)/t10-/m1/s1
InChIKeyDAOQOMYJOYNUMP-SNVBAGLBSA-N
XLogP3.49
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-N-(3-fluoro-4-methoxyphenyl)-2-methylbutanamide
CID 80542482
3-(ethylamino)-N-(3-fluoro-4-methoxyphenyl)-2-methylpropanamide
CID 55122876
N-(3-fluoro-4-methoxyphenyl)-2-methyl-3-(methylamino)propanamide
CID 79196660
3-fluoro-4-methoxy-N-(2-methylpentyl)aniline
CID 43380460
4-(3-fluoro-4-methoxyanilino)-3-methyl-4-oxobutanoic acid
CID 115164433
2-[4-[[methyl(pentan-2-yl)carbamoyl]amino]phenyl]acetic acid
CID 61202717
2-(3-fluoro-4-methoxyanilino)-N-propylpropanamide
CID 43380767
3-[cyclopropyl-[(3-fluoro-4-methoxyphenyl)carbamoyl]amino]propanoic acid
CID 61199769
2-[(3,4-dimethoxyphenyl)carbamoyl-methylamino]propanoic acid
CID 62637175
3-(3-fluoro-4-methoxyanilino)-2-methylpropanoic acid
CID 43538671
5-[[butan-2-yl(methyl)carbamoyl]amino]-2-fluorobenzoic acid
CID 61196807
N-ethyl-2-(3-fluoro-4-methoxyanilino)-N-methylacetamide
CID 43380729

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methoxyphenyl)-1-methyl-1-[(2R)-pentan-2-yl]urea?
The IUPAC name of 3-(3-fluoro-4-methoxyphenyl)-1-methyl-1-[(2R)-pentan-2-yl]urea (CID 94187469) is 3-(3-fluoro-4-methoxyphenyl)-1-methyl-1-[(2R)-pentan-2-yl]urea.
What is the SMILES notation for 3-(3-fluoro-4-methoxyphenyl)-1-methyl-1-[(2R)-pentan-2-yl]urea?
The canonical SMILES for 3-(3-fluoro-4-methoxyphenyl)-1-methyl-1-[(2R)-pentan-2-yl]urea is CCC[C@@H](C)N(C)C(=O)Nc1ccc(OC)c(F)c1.
What is the InChIKey of 3-(3-fluoro-4-methoxyphenyl)-1-methyl-1-[(2R)-pentan-2-yl]urea?
The InChIKey is DAOQOMYJOYNUMP-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H21FN2O2/c1-5-6-10(2)17(3)14(18)16-11-7-8-13(19-4)12(15)9-11/h7-10H,5-6H2,1-4H3,(H,16,18)/t10-/m1/s1.
What are the key properties of 3-(3-fluoro-4-methoxyphenyl)-1-methyl-1-[(2R)-pentan-2-yl]urea?
3-(3-fluoro-4-methoxyphenyl)-1-methyl-1-[(2R)-pentan-2-yl]urea has a molecular weight of 268.33 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-methoxyphenyl)-1-methyl-1-[(2R)-pentan-2-yl]urea is sourced from PubChem (CID 94187469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).